Vibrational spectroscopic study on 2-[2-(4-dipropylamino-phenyl)-vinyl]-1,3,3-trimethyl-3H-indolium chloride

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 78; no. 3; pp. 967 - 980
• Main Authors: Billes, Ferenc, Szabó, András, Studenyak, Yaroslav
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 01.03.2011
• Subjects: Cations - chemistry; Chlorides - chemistry; Coloring Agents - chemistry; Molecular Structure; Normal coordinate analysis; Quantum chemistry; Quantum Theory; Solvent effect; Spectroscopy, Fourier Transform Infrared - methods; Spectrum Analysis, Raman - methods; Spectrum simulation; Styryl dye; Vibration; Vibrational spectra; Solvent effect; Normal coordinate analysis; Quantum chemistry; Spectrum simulation; Vibrational spectra; Styryl dye
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2010.12.007

A new styryl dye were prepared, 2-[2-(4-dipropylamino-phenyl)-vinyl]-1,3,3-trimethyl-3H-indolium chloride (DPPTVI) chloride. Its infrared and Raman were measured. Quantum chemical calculations were computed for both the isolated and the solute cation. Optimized geometry, atomic net charges were calculated. The calculated vibrational frequencies were scaled to the experimental ones. Only 12 scale factors were used for the scaling of 174 vibrational modes. Based on these results, normal coordinate analysis were carried out for both the isolated and the solute cations. Infrared and Raman spectra were simulated. The results for the isolated and the solute cations were compared.